#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007014
loop_
_publ_author_name
'Sommerer, S. O.'
'Friebe, T. L.'
'Jircitano, A. J.'
'MacBeth, C. E.'
'Abboud, K. A.'
_publ_section_title
;
 <i>trans</i>-Diaquabis(2-thienyl 2-pyridyl
 ketone-<i>O</i>,<i>N</i>)copper(II) Tetrafluoroborate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              178
_journal_page_last               179
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C10 H7 N1 O1 S1)2 (H2 O1)2] [B F4]2'
_chemical_formula_moiety         'C20 H18 B2 Cu1 F8 N2 O4 S2'
_chemical_formula_structural     '((C10 H7 N O S)2 (H2 O)2) Cu 2+, (B F4 -)2'
_chemical_formula_sum            'C20 H18 B2 Cu F8 N2 O4 S2'
_chemical_formula_weight         651.64
_chemical_name_systematic
;
trans-Diaquobis(2-thienyl 2-pyridyl ketone-O, N)copper(II) tetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0367(2)
_cell_length_b                   12.2343(4)
_cell_length_c                   15.1467(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1269.50(7)
_computing_cell_refinement       'SMART CCD software'
_computing_data_collection       'SMART CCD software (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    'ORTEX5 (McArdle, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5899
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.11
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   'integration (SHELXTL; Sheldrick, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      1.670(10)
_exptl_crystal_density_method    'flotation in hexane/1,2-dibromopropane'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0683P)^2^+2.8678P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.153
_refine_ls_wR_factor_ref         0.146
_reflns_number_gt                2537
_reflns_number_total             2790
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    fr1082.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2007014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_type_symbol
Cu 0.0000 0.0000 0.0000 0.0314(2) Uani 1 Cu
S 0.32783(15) -0.19954(9) -0.19763(7) 0.0446(3) Uani 1 S
O1 0.1318(3) -0.0899(2) -0.0775(2) 0.0337(5) Uani 1 O
O2 -0.2666(5) 0.0501(3) -0.1237(2) 0.0512(7) Uani 1 O
N -0.1427(4) -0.1375(2) 0.0030(2) 0.0300(6) Uani 1 N
C1 -0.2915(5) -0.1519(3) 0.0434(2) 0.0364(7) Uani 1 C
C2 -0.3876(5) -0.2520(3) 0.0400(3) 0.0387(8) Uani 1 C
C3 -0.3304(5) -0.3365(3) -0.0073(3) 0.0409(8) Uani 1 C
C4 -0.1800(5) -0.3207(3) -0.0523(3) 0.0368(7) Uani 1 C
C5 -0.0854(5) -0.2206(3) -0.0439(2) 0.0294(6) Uani 1 C
C6 0.0795(5) -0.1880(3) -0.0859(2) 0.0292(6) Uani 1 C
C7 0.1801(5) -0.2606(3) -0.1348(2) 0.0325(7) Uani 1 C
C8 0.1885(6) -0.3756(3) -0.1396(3) 0.0436(9) Uani 1 C
C9 0.3159(7) -0.4077(4) -0.1951(3) 0.0550(12) Uani 1 C
C10 0.3985(7) -0.3223(4) -0.2298(3) 0.0520(10) Uani 1 C
B -0.2253(6) 0.3768(3) -0.1627(3) 0.0340(8) Uani 1 B
F1 -0.2520(8) 0.2673(2) -0.1618(3) 0.116(2) Uani 1 F
F2 -0.3328(7) 0.4204(4) -0.2390(3) 0.120(2) Uani 1 F
F3 -0.2775(6) 0.4185(3) -0.0876(2) 0.0824(10) Uani 1 F
F4 -0.0343(5) 0.3970(4) -0.1571(3) 0.1103(15) Uani 1 F
HW1 -0.274(9) 0.112(6) -0.140(4) 0.077 Uiso 1 H
HW2 -0.256(10) 0.026(6) -0.169(4) 0.077 Uiso 1 H
H1 -0.323(6) -0.091(4) 0.076(3) 0.044 Uiso 1 H
H2 -0.486(7) -0.257(4) 0.070(3) 0.046 Uiso 1 H
H3 -0.385(7) -0.408(4) -0.011(3) 0.049 Uiso 1 H
H4 -0.145(6) -0.379(4) -0.093(3) 0.044 Uiso 1 H
H8 0.136(7) -0.412(4) -0.114(3) 0.052 Uiso 1 H
H9 0.344(8) -0.470(5) -0.197(4) 0.066 Uiso 1 H
H10 0.487(8) -0.322(4) -0.274(3) 0.062 Uiso 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.0375(3) 0.0240(3) 0.0361(3) -0.0061(2) 0.0155(2) -0.0052(2)
S 0.0485(5) 0.0485(6) 0.0404(5) 0.0078(4) 0.0178(4) 0.0026(4)
O1 0.0376(12) 0.0284(11) 0.0378(12) -0.0070(9) 0.0138(10) -0.0044(9)
N 0.0318(13) 0.0284(13) 0.0304(13) -0.0033(11) 0.0084(10) -0.0006(10)
O2 0.068(2) 0.038(2) 0.042(2) 0.0023(14) 0.0006(14) -0.0008(12)
C1 0.037(2) 0.037(2) 0.037(2) -0.0047(14) 0.0119(14) -0.0015(14)
C2 0.031(2) 0.043(2) 0.042(2) -0.0056(15) 0.0082(14) 0.007(2)
C3 0.035(2) 0.035(2) 0.050(2) -0.0101(15) 0.003(2) 0.004(2)
C4 0.037(2) 0.028(2) 0.042(2) -0.0058(13) 0.0039(14) -0.0016(14)
C5 0.0305(15) 0.0251(15) 0.0299(15) -0.0012(12) 0.0016(12) 0.0009(12)
C6 0.031(2) 0.029(2) 0.0261(14) -0.0007(12) 0.0029(12) -0.0011(12)
C7 0.034(2) 0.031(2) 0.031(2) 0.0017(13) 0.0044(13) -0.0019(13)
C8 0.040(2) 0.040(2) 0.050(2) 0.006(2) 0.009(2) -0.006(2)
C9 0.051(2) 0.043(2) 0.067(3) 0.015(2) 0.004(2) -0.022(2)
C10 0.048(2) 0.065(3) 0.044(2) 0.009(2) 0.012(2) -0.015(2)
B 0.038(2) 0.027(2) 0.037(2) -0.0022(15) 0.0076(15) 0.0037(15)
F1 0.186(4) 0.0285(14) 0.171(4) -0.014(2) 0.117(4) -0.011(2)
F2 0.119(3) 0.160(4) 0.069(2) 0.038(3) -0.002(2) 0.045(3)
F3 0.121(3) 0.066(2) 0.076(2) -0.014(2) 0.055(2) -0.019(2)
F4 0.056(2) 0.164(4) 0.116(3) -0.043(2) 0.030(2) -0.022(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N Cu O1 . 81.39(10) yes
N Cu O1 3 98.61(10) yes
N Cu O2 . 85.67(11) yes
O1 Cu O2 . 93.84(11) yes
N Cu O2 3 94.33(11) yes
O1 Cu O2 3 86.16(11) yes
C10 S C7 . 91.6(2) yes
C6 O1 Cu . 115.1(2) no
C1 N C5 . 119.9(3) no
C5 N Cu . 114.6(2) no
HW2 O2 HW1 . 96.(6) no
N C1 C2 . 121.4(3) no
N C1 H1 . 116.(3) no
C2 C1 H1 . 123.(3) no
C3 C2 C1 . 119.0(3) no
C3 C2 H2 . 124.(3) no
C1 C2 H2 . 117.(3) no
C2 C3 C4 . 119.8(3) no
C2 C3 H3 . 124.(3) no
C4 C3 H3 . 116.(3) no
C5 C4 C3 . 118.6(3) no
C5 C4 H4 . 120.(3) no
C3 C4 H4 . 121.(3) no
N C5 C4 . 121.2(3) no
N C5 C6 . 112.0(3) yes
O1 C6 C5 . 116.7(3) yes
C7 C6 C5 . 124.9(3) yes
C8 C7 S . 111.4(3) yes
C6 C7 S . 116.3(3) yes
C7 C8 C9 . 110.3(4) yes
C7 C8 H8 . 123.(4) no
C9 C8 H8 . 127.(4) no
C10 C9 C8 . 113.6(4) yes
C10 C9 H9 . 127.(4) no
C8 C9 H9 . 119.(4) no
C9 C10 S . 113.1(3) yes
C9 C10 H10 . 130.(3) no
S C10 H10 . 117.(3) no
F2 B F4 . 109.8(4) no
F2 B F1 . 110.5(4) no
F4 B F1 . 108.6(4) no
F2 B F3 . 111.2(4) no
F4 B F3 . 109.4(4) no
F1 B F3 . 107.2(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N 1.965(3) yes
Cu O1 1.986(2) yes
Cu O2 2.409(3) yes
S C10 1.688(5) yes
S C7 1.731(4) yes
O1 C6 1.253(4) yes
N C1 1.340(4) no
N C5 1.354(4) no
O2 HW2 0.77(7) no
O2 HW1 0.79(7) no
C1 C2 1.394(5) no
C1 H1 0.94(5) no
C2 C3 1.370(6) no
C2 H2 0.91(5) no
C3 C4 1.397(5) no
C3 H3 0.96(5) no
C4 C5 1.386(4) no
C4 H4 1.01(5) no
C5 C6 1.499(4) yes
C6 C7 1.441(5) yes
C7 C8 1.411(5) yes
C8 C9 1.417(6) yes
C8 H8 0.73(5) no
C9 C10 1.358(7) yes
C9 H9 0.79(6) no
C10 H10 1.01(5) no
B F2 1.339(5) no
B F4 1.350(5) no
B F1 1.353(5) no
B F3 1.371(5) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 HW1 F1 . 0.79(7) 1.95(7) 2.726(4) 170(6)
O2 HW2 F2 2_444 0.77(7) 2.09(7) 2.828(5) 159(6)